(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C31H25N3O3 — CID 66803308

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803308) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66803308
• Molecular Formula: C31H25N3O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.19
• IUPAC Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncc2)c1
• InChI: InChI=1S/C31H25N3O3/c1-2-28(23-4-3-5-27(19-23)37-26-14-16-32-17-15-26)31(24-11-12-29-25(18-24)20-33-34-29)22-9-6-21(7-10-22)8-13-30(35)36/h3-20H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,31-28+
• InChIKey: FYVDGCNRUBROJH-USBHXPTNSA-N
• XLogP: 7.22
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66803308) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncc2)c1.

What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is FYVDGCNRUBROJH-USBHXPTNSA-N. The full InChI is InChI=1S/C31H25N3O3/c1-2-28(23-4-3-5-27(19-23)37-26-14-16-32-17-15-26)31(24-11-12-29-25(18-24)20-33-34-29)22-9-6-21(7-10-22)8-13-30(35)36/h3-20H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,31-28+.

What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 487.56 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).